# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_p160318c-atuo_sq
_database_code_depnum_ccdc_archive 'CCDC 1822099'
_audit_update_record             
;
2018-02-05 deposited with the CCDC.	2021-06-25 downloaded from the CCDC.
;
_audit_creation_date             2018-02-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.01(C24 H24 K8 N96 Zn16)'
_chemical_formula_sum            'C0.28 H0.28 K0.09 N1.12 Zn0.19'
_chemical_formula_weight         35.07
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C Zn'
_chemical_oxdiff_usercomment     CCS-A11
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      cubic
_space_group_IT_number           204
_space_group_name_H-M_alt        'I m -3'
_space_group_name_Hall           '-I 2 2 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'z, x, y'
'y, z, x'
'-y, -z, x'
'z, -x, -y'
'-y, z, -x'
'-z, -x, y'
'-z, x, -y'
'y, -z, -x'
'-x, -y, z'
'x, -y, -z'
'-x, y, -z'
'x+1/2, y+1/2, z+1/2'
'z+1/2, x+1/2, y+1/2'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, -z+1/2, x+1/2'
'z+1/2, -x+1/2, -y+1/2'
'-y+1/2, z+1/2, -x+1/2'
'-z+1/2, -x+1/2, y+1/2'
'-z+1/2, x+1/2, -y+1/2'
'y+1/2, -z+1/2, -x+1/2'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'-z, -x, -y'
'-y, -z, -x'
'y, z, -x'
'-z, x, y'
'y, -z, x'
'z, x, -y'
'z, -x, y'
'-y, z, x'
'x, y, -z'
'-x, y, z'
'x, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'-z+1/2, -x+1/2, -y+1/2'
'-y+1/2, -z+1/2, -x+1/2'
'y+1/2, z+1/2, -x+1/2'
'-z+1/2, x+1/2, y+1/2'
'y+1/2, -z+1/2, x+1/2'
'z+1/2, x+1/2, -y+1/2'
'z+1/2, -x+1/2, y+1/2'
'-y+1/2, z+1/2, x+1/2'
'x+1/2, y+1/2, -z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   14.5713(7)
_cell_length_b                   14.5713(7)
_cell_length_c                   14.5713(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3093.8(4)
_cell_formula_units_Z            86.00016
_cell_measurement_reflns_used    294
_cell_measurement_temperature    123.60(14)
_cell_measurement_theta_max      22.2460
_cell_measurement_theta_min      3.9520
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.372
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83569
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_density_diffrn    1.619
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_av_unetI/netI     0.0443
_diffrn_reflns_Laue_measured_fraction_full 0.950
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            1246
_diffrn_reflns_point_group_measured_fraction_full 0.950
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_theta_full        24.987
_diffrn_reflns_theta_max         24.987
_diffrn_reflns_theta_min         3.425
_diffrn_ambient_temperature      123.60(14)
_diffrn_detector_area_resol_mean 16.2116
_diffrn_measured_fraction_theta_full 0.950
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   -1.00   49.00   1.0000  125.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.2521   37.0000   60.0000 50
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0077404000
_diffrn_orient_matrix_UB_12      -0.0334340000
_diffrn_orient_matrix_UB_13      0.0345600000
_diffrn_orient_matrix_UB_21      -0.0345529000
_diffrn_orient_matrix_UB_22      -0.0204043000
_diffrn_orient_matrix_UB_23      -0.0275115000
_diffrn_orient_matrix_UB_31      0.0333625000
_diffrn_orient_matrix_UB_32      -0.0289193000
_diffrn_orient_matrix_UB_33      -0.0204923000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                366
_reflns_number_total             493
_reflns_odcompleteness_completeness 99.66
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         2.087
_refine_diff_density_min         -0.877
_refine_diff_density_rms         0.210
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     30
_refine_ls_number_reflns         493
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1365
_refine_ls_R_factor_gt           0.1154
_refine_ls_restrained_S_all      1.078
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1802P)²+82.0416P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3102
_refine_ls_wR_factor_ref         0.3335
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.08099(12) 0.08099(12) 0.08099(12) 0.0568(13) Uani 1 3 d S T P . .
K1 K 0.2500 0.2500 0.2500 0.064(2) Uani 1 6 d S T P . .
C1 C 0.3119(9) 0.0000 0.2307(9) 0.029(3) Uani 1 2 d S T P . .
H1 H 0.3654 0.0000 0.2655 0.035 Uiso 1 2 calc RS T P . .
N2 N 0.2693(6) 0.0752(9) 0.2030(7) 0.052(3) Uani 1 1 d . . . . .
N1 N 0.1966(6) 0.0405(8) 0.1561(6) 0.053(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 Zn1 2.360(3) 29 ?
Zn1 Zn1 2.360(3) 30 ?
Zn1 Zn1 2.360(3) 28 ?
Zn1 N1 2.093(9) 3 ?
Zn1 N1 2.093(9) 2 ?
Zn1 N1 2.093(9) . ?
K1 N2 2.652(13) 2 ?
K1 N2 2.652(13) 37 ?
K1 N2 2.652(13) 38 ?
K1 N2 2.652(13) 3 ?
K1 N2 2.652(13) . ?
K1 N2 2.652(13) 39 ?
K1 N1 3.434(12) 39 ?
K1 N1 3.434(12) . ?
K1 N1 3.434(12) 2 ?
K1 N1 3.434(12) 3 ?
K1 N1 3.434(12) 37 ?
K1 N1 3.434(12) 38 ?
C1 N2 1.323(13) 36 ?
C1 N2 1.323(13) . ?
N2 N1 1.358(14) . ?
N1 N1 1.18(2) 36 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Zn1 Zn1 Zn1 90.0 29 30 ?
Zn1 Zn1 Zn1 90.0 29 28 ?
Zn1 Zn1 Zn1 90.0 30 28 ?
N1 Zn1 Zn1 73.6(3) 3 29 ?
N1 Zn1 Zn1 143.6(2) 2 30 ?
N1 Zn1 Zn1 73.6(3) 2 28 ?
N1 Zn1 Zn1 121.5(3) 2 29 ?
N1 Zn1 Zn1 143.6(2) 3 28 ?
N1 Zn1 Zn1 143.6(2) . 29 ?
N1 Zn1 Zn1 121.5(3) . 28 ?
N1 Zn1 Zn1 121.5(3) 3 30 ?
N1 Zn1 Zn1 73.6(3) . 30 ?
N1 Zn1 N1 87.3(5) 3 . ?
N1 Zn1 N1 87.3(5) 3 2 ?
N1 Zn1 N1 87.3(5) 2 . ?
N2 K1 N2 83.2(3) 2 3 ?
N2 K1 N2 96.8(3) 2 39 ?
N2 K1 N2 96.8(3) 37 3 ?
N2 K1 N2 83.2(3) . 2 ?
N2 K1 N2 83.2(3) . 3 ?
N2 K1 N2 180.0 38 2 ?
N2 K1 N2 83.2(3) 38 39 ?
N2 K1 N2 180.0 . 37 ?
N2 K1 N2 83.2(3) 37 39 ?
N2 K1 N2 83.2(3) 38 37 ?
N2 K1 N2 96.8(3) 38 3 ?
N2 K1 N2 96.8(3) 2 37 ?
N2 K1 N2 96.8(3) . 39 ?
N2 K1 N2 96.8(3) . 38 ?
N2 K1 N2 180.0 39 3 ?
N2 K1 N1 110.3(2) 38 . ?
N2 K1 N1 113.9(2) 3 37 ?
N2 K1 N1 21.2(2) 38 38 ?
N2 K1 N1 158.8(2) 37 . ?
N2 K1 N1 113.9(2) 37 2 ?
N2 K1 N1 66.1(2) 3 . ?
N2 K1 N1 110.3(2) 3 38 ?
N2 K1 N1 69.7(2) 37 39 ?
N2 K1 N1 158.8(2) 38 2 ?
N2 K1 N1 21.2(2) 39 39 ?
N2 K1 N1 69.7(2) 3 2 ?
N2 K1 N1 158.8(2) 3 39 ?
N2 K1 N1 66.1(2) 37 38 ?
N2 K1 N1 69.7(2) . 3 ?
N2 K1 N1 66.1(2) 39 37 ?
N2 K1 N1 113.9(2) 38 3 ?
N2 K1 N1 66.1(2) . 2 ?
N2 K1 N1 66.1(2) 2 3 ?
N2 K1 N1 21.2(2) 2 2 ?
N2 K1 N1 110.3(2) 37 3 ?
N2 K1 N1 110.3(2) 39 2 ?
N2 K1 N1 158.8(2) 39 3 ?
N2 K1 N1 113.9(2) . 38 ?
N2 K1 N1 21.2(2) 3 3 ?
N2 K1 N1 158.8(2) 2 38 ?
N2 K1 N1 158.8(2) . 37 ?
N2 K1 N1 69.7(2) 39 38 ?
N2 K1 N1 69.7(2) 38 37 ?
N2 K1 N1 21.2(2) . . ?
N2 K1 N1 21.2(2) 37 37 ?
N2 K1 N1 69.7(2) 2 . ?
N2 K1 N1 110.3(2) . 39 ?
N2 K1 N1 113.9(2) 39 . ?
N2 K1 N1 66.1(2) 38 39 ?
N2 K1 N1 113.9(2) 2 39 ?
N2 K1 N1 110.3(2) 2 37 ?
N1 K1 N1 49.8(2) 39 38 ?
N1 K1 N1 130.2(2) 39 2 ?
N1 K1 N1 49.8(2) 2 . ?
N1 K1 N1 130.2(2) 3 38 ?
N1 K1 N1 49.8(2) 3 . ?
N1 K1 N1 49.8(2) 37 38 ?
N1 K1 N1 180.0(4) 39 3 ?
N1 K1 N1 180.0 2 38 ?
N1 K1 N1 130.2(2) 39 . ?
N1 K1 N1 130.2(2) 37 2 ?
N1 K1 N1 49.8(2) 3 2 ?
N1 K1 N1 49.8(2) 39 37 ?
N1 K1 N1 130.2(2) 38 . ?
N1 K1 N1 130.2(2) 3 37 ?
N1 K1 N1 180.0 37 . ?
N2 C1 N2 111.9(13) 36 . ?
C1 N2 K1 140.1(8) . . ?
C1 N2 N1 102.2(10) . . ?
N1 N2 K1 113.9(7) . . ?
Zn1 N1 K1 98.1(4) . . ?
N2 N1 Zn1 141.8(9) . . ?
N2 N1 K1 44.9(6) . . ?
N1 N1 Zn1 106.4(3) 36 . ?
N1 N1 K1 152.71(14) 36 . ?
N1 N1 N2 111.8(7) 36 . ?

_olex2_submission_special_instructions 'No special instructions were received'
